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Magnesium in PDB 5lba: Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.

Enzymatic activity of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.

All present enzymatic activity of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.:
3.6.4.12;

Protein crystallography data

The structure of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening., PDB code: 5lba was solved by J.A.Newman, H.Aitkenhead, R.Talon, P.Savitsky, T.Krojer, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, O.Gileadi, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 79.49 / 2.50
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 63.926, 85.261, 105.915, 109.90, 90.02, 97.01
R / Rfree (%) 23.7 / 30.3

Other elements in 5lba:

The structure of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening. also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening. (pdb code 5lba). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening., PDB code: 5lba:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5lba

Go back to Magnesium Binding Sites List in 5lba
Magnesium binding site 1 out of 4 in the Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg501

b:35.6
occ:1.00
 O B:HOH607 2.0 41.9 1.0
O B:HOH634 2.1 20.6 1.0
O3B B:ADP503 2.2 30.6 1.0
O B:HOH646 2.2 44.9 1.0
PB B:ADP503 3.6 35.0 1.0
OE2 B:GLU158 4.0 43.4 1.0
OD2 B:ASP157 4.0 41.1 1.0
O2B B:ADP503 4.0 34.7 1.0
OG B:SER59 4.0 33.1 1.0
OD1 B:ASP157 4.0 40.0 1.0
O2A B:ADP503 4.4 36.9 1.0
CG B:ASP157 4.4 38.0 1.0
O1B B:ADP503 4.5 33.2 1.0
O3A B:ADP503 4.6 39.1 1.0
CE B:LYS58 4.7 31.1 1.0
NE2 B:GLN86 4.7 56.4 1.0
PA B:ADP503 4.8 40.7 1.0
NZ B:LYS58 4.8 29.9 1.0
O1A B:ADP503 4.9 37.9 1.0
CD B:GLU158 4.9 40.5 1.0

Magnesium binding site 2 out of 4 in 5lba

Go back to Magnesium Binding Sites List in 5lba
Magnesium binding site 2 out of 4 in the Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg501

b:43.6
occ:1.00
 O A:HOH601 1.9 30.9 1.0
O A:HOH637 2.1 21.1 1.0
O A:HOH646 2.3 46.4 1.0
O1B A:ADP502 2.5 36.7 1.0
O A:HOH616 2.6 18.4 1.0
OD1 A:ASP157 3.5 40.5 1.0
PB A:ADP502 3.7 39.1 1.0
OD2 A:ASP157 3.9 36.4 1.0
O2B A:ADP502 4.0 35.8 1.0
CE A:LYS58 4.1 35.6 1.0
CG A:ASP157 4.1 37.0 1.0
OE1 A:GLU158 4.2 43.4 1.0
OE2 A:GLU158 4.4 45.2 1.0
CD A:GLU158 4.4 41.4 1.0
O A:HOH619 4.5 39.2 1.0
O3B A:ADP502 4.5 37.1 1.0
OG A:SER59 4.5 34.8 1.0
NZ A:LYS58 4.6 33.2 1.0
CB A:LYS58 4.6 39.8 1.0
O1A A:ADP502 4.9 49.1 1.0
O3A A:ADP502 4.9 43.1 1.0

Magnesium binding site 3 out of 4 in 5lba

Go back to Magnesium Binding Sites List in 5lba
Magnesium binding site 3 out of 4 in the Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg501

b:49.5
occ:1.00
 O C:HOH610 2.4 41.9 1.0
O2B C:ADP503 2.5 48.0 1.0
OD1 C:ASP157 3.6 43.6 1.0
PB C:ADP503 3.7 50.4 1.0
OD2 C:ASP157 3.7 49.1 1.0
O3B C:ADP503 4.0 47.8 1.0
CG C:ASP157 4.1 46.0 1.0
OE2 C:GLU158 4.2 50.1 1.0
OG C:SER59 4.2 39.3 1.0
CE C:LYS58 4.3 36.4 1.0
O C:HOH639 4.6 44.5 1.0
O1B C:ADP503 4.7 49.6 1.0
O2A C:ADP503 4.7 47.9 1.0
CB C:LYS58 4.7 36.4 1.0
NZ C:LYS58 4.9 35.6 1.0
O3A C:ADP503 4.9 47.9 1.0
O1A C:ADP503 4.9 39.3 1.0
N C:SER59 5.0 37.5 1.0
CD C:GLU158 5.0 45.3 1.0

Magnesium binding site 4 out of 4 in 5lba

Go back to Magnesium Binding Sites List in 5lba
Magnesium binding site 4 out of 4 in the Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of Human RECQL5 Helicase in Complex with Dspl Fragment(1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea, Sgc - Diamond Xchem I04-1 Fragment Screening. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg501

b:45.7
occ:1.00
 O D:HOH631 1.9 50.7 1.0
O D:HOH621 2.1 25.2 1.0
O1B D:ADP503 2.8 35.3 1.0
OD1 D:ASP157 3.6 40.5 1.0
OD2 D:ASP157 3.8 44.6 1.0
PB D:ADP503 3.9 37.9 1.0
O3B D:ADP503 4.0 36.1 1.0
CG D:ASP157 4.1 41.4 1.0
OE1 D:GLU158 4.4 43.5 1.0
CE D:LYS58 4.5 38.0 1.0
OG D:SER59 4.5 38.6 1.0
CD D:GLU158 4.6 44.2 1.0
OE2 D:GLU158 4.6 48.6 1.0
O1A D:ADP503 4.8 47.9 1.0
O2B D:ADP503 4.8 35.0 1.0
NZ D:LYS58 4.9 38.0 1.0
CB D:LYS58 4.9 36.9 1.0

Reference:

J.A.Newman, R.Talon, H.Aitkenhead, P.Savitsky, T.Krojer, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, O.Gileadi. Crystal Structure of Human RECQL5 Helicase in Complex with 3D Fragment (1-Cyclohexyl-3-(Oxolan-2-Ylmethyl)Urea) To Be Published.
Page generated: Sun Sep 29 19:49:02 2024

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